Baicalin | C21H18O11 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)41UH
FormulaC21H18O11
IUPAC InChI Key
IKIIZLYTISPENI-ZFORQUDYSA-N
IUPAC InChI
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Common NameBaicalin
Canonical SMILES (Daylight)
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID569186
Tautomer Group IDNone
ChemSpider ID58507
ChEMBL ID 485818
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time17:06:11 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

Compare All Topologies (5)RMSD Matrix (5)

Molid  Formula  Iupac  Atoms > Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
9557 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 18.469 Compare with
365731 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 6.221 Compare with
570121 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 12.952 Compare with
570122 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB 13.269 Compare with
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Similar compounds (1-8 of 8)

Molid  Formula  Iupac  Atoms > Charge  Curation 
102426 C21H17O11 (2S,3S,4S,5R,6S)-6-( ... 49 -1 Error
365727 C21H17O11 (2S,3S,4S,5R,6S)-6-( ... 49 -1 Error
479187 C21H17O11 (2S,3S,4S,5R,6S)-6-( ... 49 0 Error
570121 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
570122 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
365728 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 -1 Error
365731 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
9557 C21H18O11 (2S,3S,4S,5R,6S)-6-( ... 50 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4] Column Lengths: [4, 4, 4, 4] Column Lengths: [3, 3, 3, 3] Column Lengths: [3, 3, 3]